ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate

C18H21FINO4S — CID 143751061

IUPACethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Nc1ccc(F)cc1C1=ICC1
InChIInChI=1S/C18H21FINO4S/c1-2-25-18(22)13-5-3-4-6-17(13)26(23,24)21-16-8-7-12(19)11-14(16)15-9-10-20-15/h5,7-8,11,17,21H,2-4,6,9-10H2,1H3/t17-/m0/s1
InChIKeyMFWQOYNSQBLICE-KRWDZBQOSA-N
MW493.34 g/mol
LogP3.50
Rot. Bonds6

About ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate

ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 143751061) has the molecular formula C18H21FINO4S and a molecular weight of 493.34 g/mol. Its IUPAC name is ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate
PubChem CID143751061
Molecular FormulaC18H21FINO4S
Molecular Weight493.34 g/mol
Exact Mass493.02
IUPAC Nameethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Nc1ccc(F)cc1C1=ICC1
InChIInChI=1S/C18H21FINO4S/c1-2-25-18(22)13-5-3-4-6-17(13)26(23,24)21-16-8-7-12(19)11-14(16)15-9-10-20-15/h5,7-8,11,17,21H,2-4,6,9-10H2,1H3/t17-/m0/s1
InChIKeyMFWQOYNSQBLICE-KRWDZBQOSA-N
XLogP3.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-[(2-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 9797440
Ethyl 6-[(3-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 9797441
Ethyl 6-(phenylsulfamoyl)cyclohexene-1-carboxylate
CID 9839637
Ethyl 6-[(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 9862186
ethyl 6-[N-(2,4-difluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate
CID 9928140
Propyl 6-[n-(2,4-difluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate
CID 11544982
Ethyl 6-[(2-ethylphenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11551786
Ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11566725
isopropyl 6-[N-(2,4-difluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate
CID 11574032
2-Hydroxyethyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11574077
2-Methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11581554
Butyl 6-[n-(2,4-difluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate
CID 11595894

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate (CID 143751061) is ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Nc1ccc(F)cc1C1=ICC1.
What is the InChIKey of ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is MFWQOYNSQBLICE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FINO4S/c1-2-25-18(22)13-5-3-4-6-17(13)26(23,24)21-16-8-7-12(19)11-14(16)15-9-10-20-15/h5,7-8,11,17,21H,2-4,6,9-10H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate?
ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 493.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-[[4-fluoro-2-(1λ3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 143751061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).